< Back to small molecule database

BDBM332748

E3L014401
Internal ID: BDB014401
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014401/BDB014401.sdf
Basic Properties
Compound ID
E3L014401
Internal ID
BDB014401
Molecular formula
C17H15FN8O
Molecular weight
366.360000
Exact mass
366.135285
XLogP
0.7892
TPSA
127.8200
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
KDAVLXQAQUVMBT-UHFFFAOYSA-N
SMILES
N#Cc1ncc(N2CCN(c3nc4c(C(N)=O)cc(F)cc4[nH]3)CC2)cn1
Aliases
BDBM332748 (preferred) 2-(4-(2-cyanopyrimidin-5-yl)piperazin-1-yl)-6-fluoro-1H-benzimidazole-4-carboxamide (source_name) BDBM332748 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM332748 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332748 Open - 10.7270/Q2TT4T17
PubChem CID87054893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ncc(N2CCN(c3nc4c(C(N)=O)cc(F)cc4[nH]3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014401/BDB014401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014401/BDB014401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014401/BDB014401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014401/BDB014401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014401/BDB014401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332748 IC50 6 nM Very high DOI: 10.7270/Q2TT4T17 1